2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium

C31H26NOS+ — CID 35340404

About 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium

2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium (PubChem CID 35340404) has the molecular formula C31H26NOS+ and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
• PubChem CID: 35340404
• Molecular Formula: C31H26NOS+
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.17
• IUPAC Name: 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
• SMILES: CC[n+]1c(C=CC2=C3OC(c4ccccc4)=CC(c4ccccc4)=C3CC2)sc2ccccc21
• InChI: InChI=1S/C31H26NOS/c1-2-32-27-15-9-10-16-29(27)34-30(32)20-18-24-17-19-25-26(22-11-5-3-6-12-22)21-28(33-31(24)25)23-13-7-4-8-14-23/h3-16,18,20-21H,2,17,19H2,1H3/q+1
• InChIKey: CTQWXZDOFVKZTI-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium (CID 35340404) is 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium is CC[n+]1c(C=CC2=C3OC(c4ccccc4)=CC(c4ccccc4)=C3CC2)sc2ccccc21.

What is the InChIKey of 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?

The InChIKey is CTQWXZDOFVKZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NOS/c1-2-32-27-15-9-10-16-29(27)34-30(32)20-18-24-17-19-25-26(22-11-5-3-6-12-22)21-28(33-31(24)25)23-13-7-4-8-14-23/h3-16,18,20-21H,2,17,19H2,1H3/q+1.

What are the key properties of 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?

2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium has a molecular weight of 460.62 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 35340404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).